CID 135509080

Guanosine 5'-triphosphate p3-[1-(2-nitrophenyl)ethyl ester]

Structural Information

Molecular Formula
C18H23N6O16P3
SMILES
C[C@H](C1=CC=CC=C1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O
InChI
InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
InChIKey
NYWDUFBXCCSYMK-JPDTYCKISA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.0383 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.04558 219.3
[M+Na]+ 695.02752 225.7
[M+NH4]+ 690.07212 222.4
[M+K]+ 711.00146 224.7
[M-H]- 671.03102 216.6
[M+Na-2H]- 693.01297 222.8
[M]+ 672.03775 220.4
[M]- 672.03885 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.